Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.167 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density0.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB5H7 + B9H11 |
Band Gap3.206 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 160.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 116.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 197.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 233.1 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 158.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 233.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 233.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 116.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 116.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 233.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 233.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 116.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 198.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 158.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 233.1 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 158.9 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 198.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 116.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 158.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 158.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 197.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 116.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 160.8 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 197.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 116.5 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 158.9 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 160.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 116.5 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 158.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B10H13I (mp-31003) | 0.2399 | 0.000 | 3 |
CsB9H14 (mp-27590) | 0.5422 | 0.064 | 3 |
B2H4C (mp-29655) | 0.6127 | 0.158 | 3 |
B5H6Br (mp-30977) | 0.3338 | 0.000 | 3 |
B9H11C2 (mp-28052) | 0.5678 | 0.050 | 3 |
FeH2Cl5O3 (mp-735518) | 0.6662 | 0.623 | 4 |
B10H13 (mp-29292) | 0.2305 | 0.006 | 2 |
B7H10 (mp-27820) | 0.4059 | 0.032 | 2 |
B9H11 (mp-29654) | 0.3132 | 0.000 | 2 |
B10H13 (mp-706664) | 0.2755 | 0.005 | 2 |
B5H7 (mp-706630) | 0.3469 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H |
Final Energy/Atom-4.9022 eV |
Corrected Energy-901.9976 eV
-901.9976 eV = -901.9976 eV (uncorrected energy)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)